Cytosporone J

Details

• Internal ID: 6909909a-d926-47af-963e-074d93016a8f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 6,8-dihydroxy-1-(6-hydroxyheptyl)-1,4-dihydroisochromen-3-one
• SMILES (Canonical): CC(CCCCCC1C2=C(CC(=O)O1)C=C(C=C2O)O)O
• SMILES (Isomeric): CC(CCCCCC1C2=C(CC(=O)O1)C=C(C=C2O)O)O
• InChI: InChI=1S/C16H22O5/c1-10(17)5-3-2-4-6-14-16-11(8-15(20)21-14)7-12(18)9-13(16)19/h7,9-10,14,17-19H,2-6,8H2,1H3
• InChI Key: LWACOKGHBDKWPN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₅
• Molecular Weight: 294.34 g/mol
• Exact Mass: 294.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• 15-hydroxycytosporone C
• CHEMBL593213

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9468	94.68%
Caco-2	+	0.6374	63.74%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.6465	64.65%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9165	91.65%
OATP1B3 inhibitior	+	0.9087	90.87%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8700	87.00%
P-glycoprotein inhibitior	-	0.9113	91.13%
P-glycoprotein substrate	-	0.6856	68.56%
CYP3A4 substrate	+	0.5822	58.22%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.7474	74.74%
CYP3A4 inhibition	+	0.6504	65.04%
CYP2C9 inhibition	-	0.8999	89.99%
CYP2C19 inhibition	-	0.7280	72.80%
CYP2D6 inhibition	-	0.8556	85.56%
CYP1A2 inhibition	+	0.5855	58.55%
CYP2C8 inhibition	-	0.7608	76.08%
CYP inhibitory promiscuity	-	0.8674	86.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7178	71.78%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.6278	62.78%
Skin irritation	-	0.6313	63.13%
Skin corrosion	-	0.9044	90.44%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4290	42.90%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5159	51.59%
skin sensitisation	-	0.8213	82.13%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9032	90.32%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6970	69.70%
Acute Oral Toxicity (c)	III	0.5335	53.35%
Estrogen receptor binding	+	0.7768	77.68%
Androgen receptor binding	+	0.5542	55.42%
Thyroid receptor binding	+	0.5283	52.83%
Glucocorticoid receptor binding	+	0.7363	73.63%
Aromatase binding	-	0.4857	48.57%
PPAR gamma	+	0.7640	76.40%
Honey bee toxicity	-	0.9106	91.06%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5776	57.76%
Fish aquatic toxicity	+	0.9657	96.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.66%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.75%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.34%	99.17%
CHEMBL1929	P47989	Xanthine dehydrogenase	90.24%	96.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.66%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.97%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.87%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.87%	93.99%
CHEMBL4581	P52732	Kinesin-like protein 1	84.92%	93.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.07%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.75%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.40%	89.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.12%	97.23%

Plants that contains it

• Cryptomeria japonica
• Thuja standishii

Cross-Links

• PubChem: 45257154
• LOTUS: LTS0111937
• wikiData: Q105289561